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115016-95-0 | Benzenebutanoic acid, α-hydroxy-, (αS)-
CAS No: 115016-95-0 Catalog No: AG000FN9 MDL No:MFCD06656492
Product Description
Catalog Number:
AG000FN9
Chemical Name:
Benzenebutanoic acid, α-hydroxy-, (αS)-
CAS Number:
115016-95-0
Molecular Formula:
C10H12O3
Molecular Weight:
180.2005
MDL Number:
MFCD06656492
IUPAC Name:
(2S)-2-hydroxy-4-phenylbutanoic acid
InChI:
InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m0/s1
InChI Key:
JNJCEALGCZSIGB-VIFPVBQESA-N
SMILES:
O[C@H](C(=O)O)CCc1ccccc1
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
180.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
180.203g/mol
Monoisotopic Mass:
180.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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